6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione

C13H18N2O3 — CID 78059222

IUPAC6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione
SMILESCOC1CCC(CCC2=CC(=O)C(=O)N=N2)CC1
InChIInChI=1S/C13H18N2O3/c1-18-11-6-3-9(4-7-11)2-5-10-8-12(16)13(17)15-14-10/h8-9,11H,2-7H2,1H3
InChIKeyIFLSGRVTWZIKKJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.42
Rot. Bonds4

About 6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione

6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione (PubChem CID 78059222) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione.

Molecular Properties

Compound Name6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione
PubChem CID78059222
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione
SMILESCOC1CCC(CCC2=CC(=O)C(=O)N=N2)CC1
InChIInChI=1S/C13H18N2O3/c1-18-11-6-3-9(4-7-11)2-5-10-8-12(16)13(17)15-14-10/h8-9,11H,2-7H2,1H3
InChIKeyIFLSGRVTWZIKKJ-UHFFFAOYSA-N
XLogP2.42
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-[2-(Oxan-4-yl)ethyl]pyridazine-3,4-dione
CID 78059196
6-(2-Cyclohexylethyl)pyridazine-3,4-dione
CID 78059245
4-hydroxy-6-[2-(4-methoxycyclohexyl)ethyl]pyridazin-3(2H)-one
CID 71270349

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione?
The IUPAC name of 6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione (CID 78059222) is 6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione.
What is the SMILES notation for 6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione?
The canonical SMILES for 6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione is COC1CCC(CCC2=CC(=O)C(=O)N=N2)CC1.
What is the InChIKey of 6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione?
The InChIKey is IFLSGRVTWZIKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-11-6-3-9(4-7-11)2-5-10-8-12(16)13(17)15-14-10/h8-9,11H,2-7H2,1H3.
What are the key properties of 6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione?
6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione has a molecular weight of 250.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methoxycyclohexyl)ethyl]pyridazine-3,4-dione is sourced from PubChem (CID 78059222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).